Pressure Induced Bonding Changes in Carbon Dioxide: Six Fold Coordinated CO2

Iota, V ; Jenei, Z ; Klepeis, J P ; Evans, W J ; Yoo, C

关键词: BONDING;    CARBON DIOXIDE;    DOUBLE BONDS;    ELECTRONS;    PHASE STABILITY;    PHYSICAL PROPERTIES;    STISHOVITE;   

DOI  :  10.2172/926013
RP-ID  :  LLNL-TR-401464
PID  :  OSTI ID: 926013
Others  :  TRN: US0802521

学科分类：凝聚态物理

美国|英语

来源: SciTech Connect

【 摘 要 】

In this LDRD, we examined in detail the pressure-induced bonding and local coordination changes leading to the molecular {yields} associated {yields} extended-solid transitions in carbon dioxide (CO{sub 2}). We studied the progressive delocalization of electrons from the C=O molecular double bond at high pressures and temperatures, and determined the phase stability and physical properties of a new extended-solid CO{sub 2} phase (VI). We find that the new CO{sub 2} phase VI is based on a network of six-fold coordinated (octahedral) CO{sub 6} structures similar to the ultra-hard SiO{sub 2} phase stishovite.